trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol

C21H36O3Si — CID 11122068

IUPACtrans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol
SMILESCOc1ccccc1[C@]1(O)CCC[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C21H36O3Si/c1-19(2,3)25(7,8)24-18-14-11-15-21(22,20(18,4)5)16-12-9-10-13-17(16)23-6/h9-10,12-13,18,22H,11,14-15H2,1-8H3/t18-,21+/m0/s1
InChIKeyVOZWVBRRKLAXMA-GHTZIAJQSA-N
MW364.60 g/mol
LogP5.48
Rot. Bonds4

About trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol

trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol (PubChem CID 11122068) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol
PubChem CID11122068
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Nametrans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol
SMILESCOc1ccccc1[C@]1(O)CCC[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C21H36O3Si/c1-19(2,3)25(7,8)24-18-14-11-15-21(22,20(18,4)5)16-12-9-10-13-17(16)23-6/h9-10,12-13,18,22H,11,14-15H2,1-8H3/t18-,21+/m0/s1
InChIKeyVOZWVBRRKLAXMA-GHTZIAJQSA-N
XLogP5.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol with MolForge

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Related Compounds

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenyl-2,2-dimethylcyclohexan-1-ol
CID 101333022
2-methoxy-1-(2-methoxyphenyl)cyclohexan-1-ol
CID 106873696
1-(2-methoxyphenyl)-4-methylcyclohexan-1-ol
CID 60794785
1-(2-methoxyphenyl)-4-propan-2-ylcycloheptan-1-ol
CID 65090264
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylcyclodecan-1-ol
CID 22319875
1-(2-fluoro-3-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol
CID 82806761
1-(2-methoxyphenyl)-2-methylcyclopentan-1-amine
CID 79680080
(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one
CID 11315513
[2-[3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)cyclohexyl]phenyl]methanol
CID 156775392
(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240
(8bS)-8b-hydroxy-5-methoxy-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one
CID 102510357
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol?
The IUPAC name of trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol (CID 11122068) is trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol is COc1ccccc1[C@]1(O)CCC[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol?
The InChIKey is VOZWVBRRKLAXMA-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-19(2,3)25(7,8)24-18-14-11-15-21(22,20(18,4)5)16-12-9-10-13-17(16)23-6/h9-10,12-13,18,22H,11,14-15H2,1-8H3/t18-,21+/m0/s1.
What are the key properties of trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol?
trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol has a molecular weight of 364.60 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol is sourced from PubChem (CID 11122068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).